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AURORAFEINCHEMIE-ZINC06665328

 MMsINC code: MMs00477779
Type: Neutral
Formula: C21H13NO3
SMILES:   OC1(C(=O)c2c3n(c4c(c3ccc2)cccc4)C1=O)c1ccccc1
InChI:   InChI=1/C21H13NO3/c23-19-16-11-6-10-15-14-9-4-5-12-17(14)22(18(15)16)20(24)21(19,25)13-7-2-1-3-8-13/h1-12,25H/t21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.339 g/mol  logS: -5.82189  SlogP: 3.8303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234224  Sterimol/B1: 2.41631  Sterimol/B2: 3.60381  Sterimol/B3: 6.80285
  Sterimol/B4: 7.24635  Sterimol/L: 14.0393 
 
 Surface and Volume Properties
  Accessible surface: 521.08  Positive charged surface: 244.113  Negative charged surface: 268.307  Volume: 300.75
  Hydrophobic surface: 429.441  Hydrophilic surface: 91.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.